20519097
 OpenBabel05082101323D

 31 30  0  0  1  0  0  0  0  0999 V2000
   -1.9980    2.0700   -0.1685 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -1.0734    0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.2196    0.0915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1916    0.7162    0.7807 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990    1.1705    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -0.3782    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    0.9186   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -1.4063   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -0.5116   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -0.8003   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -0.9250    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    0.0975   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    1.1334    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    1.0772    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    2.2124    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    0.0559    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -0.9392    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    1.1348   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    1.6228   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -2.1241    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -2.0046   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -1.2310   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -0.5714   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -1.0258    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    3.0170    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.2247   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -1.6059   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -0.1748   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -0.2423    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -1.9282    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -0.9485    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4 13  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20519097

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
370
360
445
118
175
24
212
461
241
672
577
629
32
139
589
471
61
491
26
669
121
333
379
171
96
5
661
293
451
11
317
253
641
128
403
402
521
40
443
305
327
419
234
367
334
671
268
381
194
591
416
201
532
426
249
343
488
73
2
425
30
84
109
144
552
690
22
243
21
627
396
100
147
271
718
510
637
49
294
141
69
695
232
8
62
184
474
336
635
498
119
103
513
59
632
256
460
92
236
375
304
655
6
291
378
242
554
675
72
287
47
135
644
97
134
173
594
565
25
406
302
107
197
87
394
427
715
46
685
218
251
444
41
131
4
13
225
633
666
572
130
238
60
660
522
362
193
50
58
603
101
138
38
545
344

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.68
24 0.4
25 0.18
3 0.28
4 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
013918B900000168

>  <PUBCHEM_MMFF94_ENERGY>
20.8116

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 11241961577487464230
10857977 72 14548748342952962419
11206711 2 18408887330130433893
12382932 28 9727637189304969452
12491281 212 12973872715541854591
12897270 3 18335418023439533677
12932764 1 18271538553965964320
13764800 53 11746938659511222989
14325111 11 18334305253385124808
16945 1 18336269040986203074
17834072 14 18269249375020110552
18186145 218 16081382821443200594
18342897 69 18342744013332930081
20645464 45 8574444122569526833
20653085 51 16008742520254117365
21524375 3 17902514788006220145
23552423 10 18261402186255036712
2748010 2 17185044302049411080
3248919 1 17458350762201112456
5084963 1 18342183288272950832
8030462 33 18187090571989662500
9882013 296 16271633607345961778

>  <PUBCHEM_SHAPE_MULTIPOLES>
224.36
5.51
1.76
1.13
2.93
0.56
-0.18
-1.55
-0.83
-0.92
-0.11
-0.38
-0.17
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.276

>  <PUBCHEM_SHAPE_VOLUME>
147.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
